The mechanical response of zinc oxide nanowires under uniaxial tensile
loading is investigated by molecular dynamics and supported by density
functional calculations. Previous theoretical works predict a stress-
induced phase transition which has not been observed experimentally in
zinc oxide nanowires up to date. Here, we report an explanation for such
a discrepancy. Our simulations reveal brittle failure at room
temperature without phase transformation, in agreement with experiments.
Interestingly, we also find that if the temperature is raised to 600 K,
the phase transition occurs. A detailed reaction mechanism is proposed.
For the first time, the associated rate constant has been calculated.
Based on these results we propose an experimental procedure to finally
observe the predicted phase transformation.